4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride

C34H52Cl2OSiZr — CID 18622865

About 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride

4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride (PubChem CID 18622865) has the molecular formula C34H52Cl2OSiZr and a molecular weight of 667.01 g/mol. Its IUPAC name is 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride.

Molecular Properties

• Compound Name: 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride
• PubChem CID: 18622865
• Molecular Formula: C34H52Cl2OSiZr
• Molecular Weight: 667.01 g/mol
• Exact Mass: 664.22
• IUPAC Name: 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride
• SMILES: CC(CCCO[Si](C)(C)C)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2]
• InChI: InChI=1S/C34H52OSi.2ClH.Zr/c1-34(22-13-23-35-36(2,3)4,32-28-18-9-5-14-24(28)25-15-6-10-19-29(25)32)33-30-20-11-7-16-26(30)27-17-8-12-21-31(27)33;;;/h5,7,9,11,14,16,18,20,24-33H,6,8,10,12-13,15,17,19,21-23H2,1-4H3;2*1H;/q;;;+2/p-2
• InChIKey: PVJQJENXUQCNDW-UHFFFAOYSA-L
• XLogP: 3.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.01
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride?

The IUPAC name of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride (CID 18622865) is 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride.

What is the SMILES notation for 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride?

The canonical SMILES for 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride is CC(CCCO[Si](C)(C)C)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2].

What is the InChIKey of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride?

The InChIKey is PVJQJENXUQCNDW-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H52OSi.2ClH.Zr/c1-34(22-13-23-35-36(2,3)4,32-28-18-9-5-14-24(28)25-15-6-10-19-29(25)32)33-30-20-11-7-16-26(30)27-17-8-12-21-31(27)33;;;/h5,7,9,11,14,16,18,20,24-33H,6,8,10,12-13,15,17,19,21-23H2,1-4H3;2*1H;/q;;;+2/p-2.

What are the key properties of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride?

4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride has a molecular weight of 667.01 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-trimethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).